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Volumn 69, Issue 2, 2004, Pages 5-

Magnetic-field dependence of [Formula Presented] nuclear magnetic shielding in Co(III) complexes

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EID: 85037236003     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.69.022503     Document Type: Article
Times cited : (4)

References (35)
  • 1
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    • A. Abragam, The Principles of Nuclear Magnetism (Oxford University Press, Oxford, 1960);, C.P. Slichter, Principles of Magnetic Resonance, 3rd ed. (Springer-Verlag, Berlin, 1990)
    • A. Abragam, The Principles of Nuclear Magnetism (Oxford University Press, Oxford, 1960);C.P. Slichter, Principles of Magnetic Resonance, 3rd ed. (Springer-Verlag, Berlin, 1990).
  • 13
    • 85037190025 scopus 로고    scopus 로고
    • Atomic units based on the SI system are used throughout the paper
    • Atomic units based on the SI system are used throughout the paper.
  • 14
    • 85037187242 scopus 로고    scopus 로고
    • The subscripts 0 denote the fact that the derivatives are taken at vanishing values of all perturbations
    • The subscripts 0 denote the fact that the derivatives are taken at vanishing values of all perturbations.
  • 15
    • 85037207685 scopus 로고    scopus 로고
    • R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992);, R.E. Moss, Advanced Molecular Quantum Mechanics (Chapman and Hall, London, 1973);, J.E. Harriman, Theoretical Foundations of Electron Spin Resonance, (Academic, New York, 1978)
    • R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992);R.E. Moss, Advanced Molecular Quantum Mechanics (Chapman and Hall, London, 1973);J.E. Harriman, Theoretical Foundations of Electron Spin Resonance, (Academic, New York, 1978).
  • 16
    • 85037239123 scopus 로고    scopus 로고
    • The symbol (Formula presented) denotes a sum of all the 3! permutations of indices a b, and c
    • The symbol (Formula presented) denotes a sum of all the 3! permutations of indices a, b, and c.
  • 17
    • 85037223380 scopus 로고    scopus 로고
    • These expressions correspond to the vector potentials of the external magnetic field and pointlike nuclear magnetic dipole moment as (Formula presented) and (Formula presented) respectively
    • These expressions correspond to the vector potentials of the external magnetic field and pointlike nuclear magnetic dipole moment as (Formula presented) and (Formula presented) respectively.
  • 18
    • 36549100225 scopus 로고
    • Modern Electronic Structure Theory, Part II, edited by D.R. Yarkony (World Scientific, Singapore, 1995), p. 857;
    • J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985);Modern Electronic Structure Theory, Part II, edited by D.R. Yarkony (World Scientific, Singapore, 1995), p. 857;
    • (1985) J. Chem. Phys. , vol.82 , pp. 3235
    • Olsen, J.1    Jørgensen, P.2
  • 20
    • 85037209946 scopus 로고    scopus 로고
    • P.W. Atkins and R.S. Friedman, Molecular Quantum Mechanics, 3rd ed. (Oxford University Press, Oxford, 1997)
    • P.W. Atkins and R.S. Friedman, Molecular Quantum Mechanics, 3rd ed. (Oxford University Press, Oxford, 1997).
  • 21
    • 85037254384 scopus 로고    scopus 로고
    • The (Formula presented)-coordinate files are available upon request
    • The (Formula presented)-coordinate files are available upon request.
  • 22
    • 85037244713 scopus 로고    scopus 로고
    • TURBOMOLE, program package for ab initio electronic structure calculations, Release 5.5 (2002), written by R. Ahlrichs et al
    • TURBOMOLE, program package for ab initio electronic structure calculations, Release 5.5 (2002), written by R. Ahlrichs et al.
  • 25
    • 85037249821 scopus 로고    scopus 로고
    • DALTON, a molecular electronic structure program, Release 2.0 (2003), written by T. Helgaker et al
    • DALTON, a molecular electronic structure program, Release 2.0 (2003), written by T. Helgaker et al.
  • 29
    • 85037208098 scopus 로고    scopus 로고
    • S. Huzinaga, Approximate Atomic Functions (University of Alberta, Edmonton, 1971);, W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR Basic Principles and Progress, edited by P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and J. Seelig (Springer, Berlin, 1990), Vol. 23
    • S. Huzinaga, Approximate Atomic Functions (University of Alberta, Edmonton, 1971);W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR Basic Principles and Progress, edited by P. Diehl, E. Fluck, H. Günther, R. Kosfeld, and J. Seelig (Springer, Berlin, 1990), Vol. 23.
  • 30
    • 85037234252 scopus 로고    scopus 로고
    • K. Fægri, Jr. (private communication). See also http://folk.uio.no/knutf/bases/one
    • K. Fægri, Jr. (private communication). See also http://folk.uio.no/knutf/bases/one.
  • 35
    • 85037252521 scopus 로고    scopus 로고
    • the notation of Ref. 8, (Formula presented) corresponding to the (Formula presented) value given here for the molecular case
    • In the notation of Ref. 8, (Formula presented) corresponding to the (Formula presented) value given here for the molecular case.


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